3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H23N3O2S — CID 23793078

IUPAC3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C22H23N3O2S/c1-14-6-5-7-16(12-14)23-20(26)15-10-11-18-19(13-15)24-22(28)25(21(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H,23,26)(H,24,28)
InChIKeyIATGVJXOPIZOEN-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.13
Rot. Bonds3

About 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 23793078) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID23793078
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C22H23N3O2S/c1-14-6-5-7-16(12-14)23-20(26)15-10-11-18-19(13-15)24-22(28)25(21(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H,23,26)(H,24,28)
InChIKeyIATGVJXOPIZOEN-UHFFFAOYSA-N
XLogP5.13
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3431598
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24646323
1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-fluoro-N-(3-methylphenyl)benzamide
CID 5156681
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 23793078) is 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cccc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(=S)[nH]c3c2)c1.
What is the InChIKey of 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is IATGVJXOPIZOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-6-5-7-16(12-14)23-20(26)15-10-11-18-19(13-15)24-22(28)25(21(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 23793078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).